Ethyl 4-[(furan-2-yl)oxy]benzoate

CAS Number: 100005-68-3
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CCOC(c(cc1)ccc1Oc1ccco1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C13H12O4
Molecular Weight
232.234
Drug-likeness
-4.9451
CAS
100005-68-3
InChI key
UPFFITZHQRLBOF-UHFFFAOYSA-N
SMILES
CCOC(c(cc1)ccc1Oc1ccco1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100005-68-3
Molecule Name Ethyl 4-[(furan-2-yl)oxy]benzoate
Molecular Formula C13H12O4
SMILES CCOC(c(cc1)ccc1Oc1ccco1)=O
InChI InChI=1S/C13H12O4/c1-2-15-13(14)10-5-7-11(8-6-10)17-12-4-3-9-16-12/h3-9H,2H2,1H3
InChI Key UPFFITZHQRLBOF-UHFFFAOYSA-N
CanonicalSyTyLFy a25460200b37bdfe
TotalMolweight 232.234
Molecular Weight 232.234
MonoisotopicMass 232.07356
CLogP 2.8606
CLogS -4.537
H Acceptors 4
TotalSurfaceArea 186.48
Relative PSA 0.25284
PolarSurfaceArea 48.67
Drug-likeness -4.9451
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.70588
Molecula Flexibility 0.49177
Molecular Complexity 0.62953
Fragments 1
Non HAtoms 17
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 11
Sp3Atoms 4
Symmetricatoms 2

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